[[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C24H29N8O17P3S-2 — CID 162146260

About [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 162146260) has the molecular formula C24H29N8O17P3S-2 and a molecular weight of 826.52 g/mol. Its IUPAC name is [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 162146260
• Molecular Formula: C24H29N8O17P3S-2
• Molecular Weight: 826.52 g/mol
• Exact Mass: 826.06
• IUPAC Name: [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CC1=[C+]N([C@@H]2O[C@H](COP(=O)([O-])OP([O-])(=S)OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)C(O)[C@H]3O)C(O)C2CO)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C24H31N8O17P3S/c1-8-4-32(18-13(8)20(38)30-24(26)28-18)21-10(5-33)14(34)11(46-21)6-44-50(39,40)48-52(43,53)49-51(41,42)45-7-12-15(35)16(36)22(47-12)31-3-2-9-17(31)27-23(25)29-19(9)37/h2-3,10-12,14-16,21-22,33-36H,5-7H2,1H3,(H8-,25,26,27,28,29,30,37,38,39,40,41,42,43,53)/p-2/t10?,11-,12-,14?,15+,16?,21-,22-,52?/m1/s1
• InChIKey: ZKPBSENDDOFBAJ-WMHZNUFJSA-L
• XLogP: -4.44
• TPSA: 391.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.52
LogP ≤ 5	-4.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 162146260) is [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CC1=[C+]N([C@@H]2O[C@H](COP(=O)([O-])OP([O-])(=S)OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)C(O)[C@H]3O)C(O)C2CO)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is ZKPBSENDDOFBAJ-WMHZNUFJSA-L. The full InChI is InChI=1S/C24H31N8O17P3S/c1-8-4-32(18-13(8)20(38)30-24(26)28-18)21-10(5-33)14(34)11(46-21)6-44-50(39,40)48-52(43,53)49-51(41,42)45-7-12-15(35)16(36)22(47-12)31-3-2-9-17(31)27-23(25)29-19(9)37/h2-3,10-12,14-16,21-22,33-36H,5-7H2,1H3,(H8-,25,26,27,28,29,30,37,38,39,40,41,42,43,53)/p-2/t10?,11-,12-,14?,15+,16?,21-,22-,52?/m1/s1.

What are the key properties of [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 826.52 g/mol, XLogP of -4.44, 13 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,5R)-5-(2-amino-5-methyl-4-oxo-3,6-dihydropyrrolo[2,3-d]pyrimidin-6-ylium-7-yl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 162146260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).